• Korean Chemical Engineering Research
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• v.54 no.5
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• pp.621-629
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• 2016

Recently, the researches on quantitative structure activity relationship (QSAR) for describing toxicities or activities of chemicals based on chemical structural characteristics have been widely carried out in order to estimate the toxicity of chemicals in multiuse facilities. Because the toxicity of chemicals are explained by various kinds of molecular descriptors, an important step for QSAR model development is how to select significant molecular descriptors. This research proposes a statistical selection of significant molecular descriptors and a new QSAR model based on partial least square (PLS). The proposed QSAR model is applied to estimate the logarithm of partition coefficients (log P) of 130 polychlorinated biphenyls (PCBs) and lethal concentration ($LC_{50}$) of 14 PCBs, where the prediction accuracies of the proposed QSAR model are compared to a conventional QSAR model provided by OECD QSAR toolbox. For the selection of significant molecular descriptors that have high correlation with molecular descriptors and activity information of the chemicals of interest, correlation coefficient (r) and variable importance of projection (VIP) are applied and then PLS model of the selected molecular descriptors and activity information is used to predict toxicities and activity information of chemicals. In the prediction results of coefficient of regression ($R^2$) and prediction residual error sum of square (PRESS), the proposed QSAR model showed improved prediction performances of log P and $LC_{50}$ by 26% and 91% than the conventional QSAR model, respectively. The proposed QSAR method based on computational toxicology can improve the prediction performance of the toxicities and the activity information of chemicals, which can contribute to the health and environmental risk assessment of toxic chemicals.

• Journal of the Korea Concrete Institute
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• v.27 no.3
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• pp.311-317
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• 2015

Cement zero concrete produced by alkali-activators and industrial by-products such as slag instead of cement, enables to solve the environmental pollution problems provoked by the exhaustion of natural resources and energy as well as the discharge of carbon dioxide. However, researches on the cement zero concrete are still limited to material studies and thus, study on the structural behavior of relevant members is essential to use the cement zero concrete as structural materials. This paper aims to evaluate experimentally and analytically the flexural behavior of RC beams using 50 MPa alkali activated slag concrete. To achieve such a goal, flexural tests on three types of RC beam specimens were conducted. A nonlinear analysis model is proposed using the modulus of elasticity and stress-strain relationship of alkali activated slag concrete. The analysis results obtained by the proposed model agree well with the experimental results, which could verify the validity of the proposed model.

• Applied Chemistry for Engineering
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• v.28 no.6
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• pp.663-669
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• 2017

Activated carbons were prepared from waste citrus peels using KOH, NaOH, and $ZnCl_2$ as activating chemicals. They were prepared at optimal conditions including the chemical ratio of 300%, activation time of 1.5h, and activation temperature of $900^{\circ}C$ for KOH, $700^{\circ}C$ for NaOH, and $600^{\circ}C$ for $ZnCl_2$, which were named as ACK, ACN, and ACZ, respectively. Using the activated carbons, their adsorption characteristics for three target gases such as acetone, benzene, and methylmercaptan (MM) were carried out in a batch reactor. The adsorption behavior of activated carbons for three target gases followed the Freundlich model better than the Langmuir. And the experimental kinetic data followed a pseudo-second-order kinetic model more than pseudo-first-order one. Following the intraparticle diffusion model suggested that the external mass transfer and particle diffusion were occurred simultaneously during the adsorption process.

• Journal of the Korean Society of Food Science and Nutrition
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• v.24 no.2
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• pp.195-201
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• 1995

In this study we wanted to investigate the effect of taurine supplement on the lipid peroxide formation and the activities of glutathione(GSH) dependent enzyme in diabetic model mice. We induce type I diabetes mellitus with alloxan injeciton in ICR mice and type II with high calorie diet in genetically hyperglycemic KK mice. Taurine was given in drinking water at the level of 5%(w/v) for seven days. In type I diabetic model, the malondialdehyde(MDA) of liver and islet significantly increased compared to control group and they significantly decreased by taurine supplement. In type II diabetic model, the concentration of MDA was not changed by taurine supplement. The activities of GSH-peroxidase(GPX) of liver and islet increased in type I diabetic group while decreased in type II. GPX activities were not changed by taurine supplement in the liver of both types but increased in the islet of type II. Taurine supplement has no effect on the activities of GSH S-transferase(GST) in both types. From these results, we suggest that taurine supplement protect against lipid peroxide formation in diabetic model of type I.

• Food Science and Preservation
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• v.15 no.1
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• pp.30-36
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• 2008

In this study, raw ginseng produced by different method; was puffed and the absorption characteristics of the puffed ginseng powders were investigated Raw ginseng preparations, including white ginseng lateral root (WGL), red ginseng lateral root (RGL) and red ginseng main root (RGM) with 15 % moisture were puffed at a pressure of $7kg_f/cm^2$. The equilibrium moisture contents of puffed powders were affected by temperature and water activity. The monolayer moisture content determined by 1he BET equation was 0.034-0.045g $H_2O/g$ solid. The $R^2$ parameter of 1he BET equation was higher than that of the GAB equation. The absorption enthalpies, calculated using various water activities, showed a decreasing trend with increasing water activity. Amongst models applied for predicting equilibrium moisture content, 1he Kuhn model was 1he best fit for puffed ginseng powders, giving 1he lowest prediction deviation of 2.83-8.65% The prediction model equation for water activity included 1he variable of time, water activity (RH/l00) and temperature, whereas an equation featuring the parameters of time and water activity was the best model equation identified.

• The Korean Journal of Pesticide Science
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• v.11 no.3
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• pp.131-137
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• 2007

CoMFA and CoMSIA model were derived and reviewed on the insecticidal activities of N-substituents (X) on the imidazol ring in imidacloprid analogues at the different alignment condition. Regarding the predictability ($q^2$ or $r_{cv.}^2$) and fitness ($r_{ncv.}^2$) of the two optimized models, the atom based fit (A) alignments were better than that of the field fit (F) alignment and, on the other hand, CoMSIA (A10) model was better than CoMFA (A5) model. Also, from the most optimized CoMSIA (A10) model, the insecticidal activity by N-substituents (X) was dependence on the electrostatic field and H-bond acceptor field. It is predicted that, from the contour maps with optimized CoMSIA (A10) model, H-bond acceptors at ortho- and meta- position will contribute for improving of insecticidal activities and, as the functional groups of carbonyl oxygen atom are charged negatively and positively charged at the ortho- position of benzyl group, insecticidal activities will also be improved.

• The Korean Journal of Pesticide Science
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• v.14 no.3
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• pp.191-198
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• 2010

To predict and design of new potent insecticidal compounds, the two dimensional quantitative structure-activity relationships (2D-QSARs) and molecular hologram quantitative structure-activity relationships (HQSARs) between the various physicochemical parameters as descripters of N'-phenyl-N-methylformamidine analogues (1-22) and their insecticidal activity against the two spotted spider mite (Tetranychus urticae) were discussed quantitatively. From 2D-QSAR models (1 & 3), the width ($B_2$) of $R_3$-group as sterically factor and optimal total dipole moment (TDM=2.025D) of $R_4$-group were mainly influenced to increase the activity. Therefore, the activities were depend upon the $R_3$- and $R_4$-groups. Particularly, it is predicted that the activity of newly designed potent compound (PI; $EC_{50}$=0.516 ppm) by 2D-QSAR models (3) and HQSAR model F2 was about 34.3 fold higher than that of the commercialized insecticide, Amitraz ($EC_{50}$=17.7 ppm).

• Journal of Environmental Health Sciences
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• v.24 no.3
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• pp.18-21
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• 1998

Bromobenzene 투여에 의한 간조직중 ATPase 활성을 관찰할 목적으로 흰쥐에 bromobenzene을 체중 kg당 400 mg을 복강으로 투여한 다음 4시간 후에 처치하여 다음과 같은 결과를 얻었다. Bromobenzene 투여로 인한 체중당 간무게는 유의하게 증가되었으나 간조직중 단백질 함량은 감소되었다. 혈청중 alanine aminotransferase 활성은 대조군과 별다른 차이를 볼수 없었다. 따라서 본 실험조건에서 Bromobenzene 처치 실험동물에서 간조직은 가역적상해로 생각되며 이러한 실험동물모델에 $Na^+/K^+$-ATPase 활성은 유의하게 (p<0.05)증가되었으며 이때 V$_{max}$ 치역시 대조군에 비하여 증가 되었다. 이때 간조직중 glutathione 함량은 감소되었으며 glutathione S-transferase 활성 및 cytochrome P-450 함량치는 증가되는 경향을 보였다.

• Applied Chemistry for Engineering
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• v.5 no.2
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• pp.357-360
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• 1994

The CNDO/2 calculations have been applied on cluster models for the representative active sites in V-silicalite to get Wiberg bond orders, LUMO energies and total energies. The B acidities of suggested models were investigated in terms of O-H bond orders. And the calculated LUMO energies showed the L acidities of the active sites. The structural stabilities of cluster models were also explained in terms of total energies.

• Journal of the Korean Society of Fisheries and Ocean Technology
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• v.14 no.1
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• pp.43-54
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• 1978

A complete mixing aeration only activated sludge system was operated for the mathematical analysis. The unit, 4 liter capacity, was fed by an industrial waste containing a much amount of glutamic acid in a laboratory study. The observed results were compared with the generated dilta presented by the previous mathematical models.